N-(5-amino-2-methylphenyl)furan-2-carboxamide

• ChemBase ID: 14161
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(ccc(c1)N)C)NC(=O)c1ccco1
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1ccco1)C
• InChI: InChI=1S/C12H12N2O2/c1-8-4-5-9(13)7-10(8)14-12(15)11-3-2-6-16-11/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: ICKANMWZUHUKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)furan-2-carboxamide
• Synonyms: Furan-2-carboxylic acid (5-amino-2-methyl-phenyl)-amide

Database IDs

• CAS Number: 436089-27-9
• MDL Number: MFCD02585701
• PubChem SID: 160977468
• PubChem CID: 1133076

CALCULATED PROPERTIES

• Acid pKa: 11.479301
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7927375
• LogD (pH = 7.4): 1.8096168
• Log P: 1.8098727
• Molar Refractivity: 63.724 cm^3
• Polarizability: 22.718184 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false